pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.03	IUPAC digitized pKa	0	-1	CC(C)Nc1ncnc2[nH]ncc12	CC(C)Nc1ncnc2[n-]ncc12	mol4952	CC(C)Nc1ncnc2[nH]ncc12
10.99	Datawarrior	0	-1	CC(C)Nc1ncnc2[nH]ncc12	CC(C)Nc1ncnc2[n-]ncc12	mol4952	CC(C)Nc1ncnc2[nH]ncc12
4.58	IUPAC digitized pKa	1	0	CC(C)Nc1ncnc2[nH][nH+]cc12,CC(C)Nc1nc[nH+]c2[nH]ncc12,CC(C)[NH2+]c1ncnc2[nH]ncc12,CC(C)Nc1[nH+]cnc2[nH]ncc12	CC(C)Nc1ncnc2[nH]ncc12	mol4952	CC(C)Nc1ncnc2[nH]ncc12
4.62	Datawarrior	1	0	CC(C)Nc1ncnc2[nH][nH+]cc12,CC(C)Nc1nc[nH+]c2[nH]ncc12,CC(C)[NH2+]c1ncnc2[nH]ncc12,CC(C)Nc1[nH+]cnc2[nH]ncc12	CC(C)Nc1ncnc2[nH]ncc12	mol4952	CC(C)Nc1ncnc2[nH]ncc12
4.6199999	OCHEM	1	0	CC(C)Nc1ncnc2[nH][nH+]cc12,CC(C)Nc1nc[nH+]c2[nH]ncc12,CC(C)[NH2+]c1ncnc2[nH]ncc12,CC(C)Nc1[nH+]cnc2[nH]ncc12	CC(C)Nc1ncnc2[nH]ncc12	mol4952	CC(C)Nc1ncnc2[nH]ncc12
4.61999988555908	QSARToolbox	1	0	CC(C)Nc1ncnc2[nH][nH+]cc12,CC(C)Nc1nc[nH+]c2[nH]ncc12,CC(C)[NH2+]c1ncnc2[nH]ncc12,CC(C)Nc1[nH+]cnc2[nH]ncc12	CC(C)Nc1ncnc2[nH]ncc12	mol4952	CC(C)Nc1ncnc2[nH]ncc12